USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 320 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 48 MET CE :methyl -174:sc= -0.112 (180deg=-0.169) USER MOD Set 1.2: A 49 SER OG : rot -150:sc= -0.054 USER MOD Set 2.1: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 47 GLN : amide:sc= -1.1 X(o=-1.1,f=-0.72) USER MOD Set 3.1: A 30 CYS SG : rot 170:sc= 0.729 USER MOD Set 3.2: A 52 CYS SG : rot -150:sc= 0.657 USER MOD Set 4.1: A 10 THR OG1 : rot 56:sc= 0.145 USER MOD Set 4.2: A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= -0.157 K(o=-0.16,f=-2.7) USER MOD Single : A 1 ASN N :NH3+ -177:sc= 1.25 (180deg=1.19) USER MOD Single : A 7 THR OG1 : rot 6:sc= 1.16 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -140:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 85:sc= 0.0474 USER MOD Single : A 22 THR OG1 : rot 97:sc= 1.29 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.075 USER MOD Single : A 25 THR OG1 : rot -67:sc= 1.23 USER MOD Single : A 28 GLN :FLIP amide:sc= -0.157 F(o=-2.1!,f=-0.16) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0729 USER MOD Single : A 35 SER OG : rot 93:sc= 1.17 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.042) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -9.088 7.873 -4.744 1.00 0.00 N ATOM 2 CA ASN A 1 -7.914 7.537 -5.581 1.00 0.00 C ATOM 3 C ASN A 1 -6.696 7.349 -4.675 1.00 0.00 C ATOM 4 O ASN A 1 -6.688 7.871 -3.563 1.00 0.00 O ATOM 5 CB ASN A 1 -7.642 8.624 -6.636 1.00 0.00 C ATOM 6 CG ASN A 1 -7.342 9.945 -5.950 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.223 10.485 -5.301 1.00 0.00 O ATOM 8 ND2 ASN A 1 -6.128 10.457 -6.019 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.932 7.953 -5.346 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.236 7.124 -4.037 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.921 8.778 -4.260 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.119 6.612 -6.120 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -6.801 8.331 -7.264 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.507 8.732 -7.291 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -5.910 11.322 -5.524 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -5.407 9.988 -6.568 1.00 0.00 H new ATOM 15 N PRO A 2 -5.658 6.606 -5.088 1.00 0.00 N ATOM 16 CA PRO A 2 -4.560 6.227 -4.203 1.00 0.00 C ATOM 17 C PRO A 2 -3.658 7.377 -3.733 1.00 0.00 C ATOM 18 O PRO A 2 -2.975 7.216 -2.730 1.00 0.00 O ATOM 19 CB PRO A 2 -3.816 5.105 -4.942 1.00 0.00 C ATOM 20 CG PRO A 2 -4.128 5.361 -6.404 1.00 0.00 C ATOM 21 CD PRO A 2 -5.554 5.890 -6.347 1.00 0.00 C ATOM 0 HA PRO A 2 -4.953 5.886 -3.245 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.744 5.143 -4.750 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.162 4.121 -4.626 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.443 6.086 -6.844 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.056 4.451 -7.000 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.761 6.549 -7.190 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.276 5.075 -6.395 1.00 0.00 H new ATOM 29 N GLU A 3 -3.696 8.556 -4.353 1.00 0.00 N ATOM 30 CA GLU A 3 -2.956 9.725 -3.865 1.00 0.00 C ATOM 31 C GLU A 3 -3.763 10.480 -2.794 1.00 0.00 C ATOM 32 O GLU A 3 -3.275 11.422 -2.172 1.00 0.00 O ATOM 33 CB GLU A 3 -2.588 10.590 -5.076 1.00 0.00 C ATOM 34 CG GLU A 3 -1.610 11.728 -4.770 1.00 0.00 C ATOM 35 CD GLU A 3 -0.990 12.262 -6.060 1.00 0.00 C ATOM 36 OE1 GLU A 3 -1.746 12.578 -7.015 1.00 0.00 O ATOM 37 OE2 GLU A 3 0.256 12.326 -6.176 1.00 0.00 O ATOM 0 H GLU A 3 -4.235 8.730 -5.201 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.035 9.424 -3.367 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.153 9.951 -5.844 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.501 11.015 -5.494 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.130 12.532 -4.249 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.825 11.371 -4.103 1.00 0.00 H new ATOM 44 N ASP A 4 -5.009 10.063 -2.566 1.00 0.00 N ATOM 45 CA ASP A 4 -5.889 10.572 -1.524 1.00 0.00 C ATOM 46 C ASP A 4 -5.736 9.763 -0.256 1.00 0.00 C ATOM 47 O ASP A 4 -5.833 10.313 0.835 1.00 0.00 O ATOM 48 CB ASP A 4 -7.343 10.433 -1.973 1.00 0.00 C ATOM 49 CG ASP A 4 -8.165 11.648 -1.575 1.00 0.00 C ATOM 50 OD1 ASP A 4 -8.175 12.640 -2.343 1.00 0.00 O ATOM 51 OD2 ASP A 4 -8.839 11.592 -0.522 1.00 0.00 O ATOM 0 H ASP A 4 -5.446 9.332 -3.127 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.626 11.614 -1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.381 10.305 -3.055 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.778 9.537 -1.531 1.00 0.00 H new ATOM 56 N TRP A 5 -5.540 8.449 -0.404 1.00 0.00 N ATOM 57 CA TRP A 5 -5.466 7.526 0.720 1.00 0.00 C ATOM 58 C TRP A 5 -4.042 7.410 1.275 1.00 0.00 C ATOM 59 O TRP A 5 -3.796 6.590 2.157 1.00 0.00 O ATOM 60 CB TRP A 5 -5.989 6.157 0.304 1.00 0.00 C ATOM 61 CG TRP A 5 -7.358 6.167 -0.288 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.432 6.826 0.199 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.809 5.513 -1.501 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.515 6.608 -0.626 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.174 5.835 -1.716 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.182 4.678 -2.441 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -9.875 5.363 -2.834 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.866 4.202 -3.575 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.216 4.547 -3.772 1.00 0.00 C ATOM 0 H TRP A 5 -5.428 7.999 -1.313 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.092 7.924 1.519 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.298 5.724 -0.419 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.990 5.503 1.176 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.441 7.429 1.095 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.451 6.973 -0.452 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.151 4.395 -2.290 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.914 5.624 -2.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.357 3.574 -4.291 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.745 4.186 -4.642 1.00 0.00 H new ATOM 80 N PHE A 6 -3.103 8.158 0.696 1.00 0.00 N ATOM 81 CA PHE A 6 -1.689 8.155 1.007 1.00 0.00 C ATOM 82 C PHE A 6 -1.485 8.645 2.444 1.00 0.00 C ATOM 83 O PHE A 6 -1.670 9.837 2.701 1.00 0.00 O ATOM 84 CB PHE A 6 -0.982 9.067 -0.004 1.00 0.00 C ATOM 85 CG PHE A 6 0.506 9.173 0.232 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.341 8.115 -0.160 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.060 10.306 0.856 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.726 8.193 0.048 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.448 10.387 1.056 1.00 0.00 C ATOM 90 CZ PHE A 6 3.281 9.338 0.638 1.00 0.00 C ATOM 0 H PHE A 6 -3.332 8.819 -0.046 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.270 7.151 0.937 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.158 8.688 -1.011 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.423 10.063 0.044 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.915 7.237 -0.624 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.419 11.112 1.181 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.364 7.373 -0.246 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.875 11.258 1.532 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.350 9.412 0.771 1.00 0.00 H new ATOM 100 N THR A 7 -1.095 7.754 3.364 1.00 0.00 N ATOM 101 CA THR A 7 -0.823 8.104 4.757 1.00 0.00 C ATOM 102 C THR A 7 0.664 7.871 5.062 1.00 0.00 C ATOM 103 O THR A 7 1.056 6.750 5.396 1.00 0.00 O ATOM 104 CB THR A 7 -1.766 7.352 5.713 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.682 5.948 5.570 1.00 0.00 O ATOM 106 CG2 THR A 7 -3.229 7.728 5.493 1.00 0.00 C ATOM 0 H THR A 7 -0.959 6.764 3.158 1.00 0.00 H new ATOM 0 HA THR A 7 -1.027 9.163 4.917 1.00 0.00 H new ATOM 0 HB THR A 7 -1.437 7.649 6.709 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.956 5.725 4.950 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.856 7.172 6.190 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.359 8.797 5.661 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.518 7.483 4.471 1.00 0.00 H new ATOM 114 N PRO A 8 1.532 8.886 4.938 1.00 0.00 N ATOM 115 CA PRO A 8 2.972 8.713 5.101 1.00 0.00 C ATOM 116 C PRO A 8 3.363 8.335 6.537 1.00 0.00 C ATOM 117 O PRO A 8 4.464 7.831 6.753 1.00 0.00 O ATOM 118 CB PRO A 8 3.582 10.046 4.672 1.00 0.00 C ATOM 119 CG PRO A 8 2.476 11.050 4.988 1.00 0.00 C ATOM 120 CD PRO A 8 1.205 10.277 4.678 1.00 0.00 C ATOM 0 HA PRO A 8 3.342 7.884 4.497 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.496 10.267 5.223 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.839 10.049 3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.509 11.370 6.029 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.560 11.948 4.376 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.378 10.611 5.305 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.898 10.422 3.642 1.00 0.00 H new ATOM 128 N ASP A 9 2.456 8.502 7.504 1.00 0.00 N ATOM 129 CA ASP A 9 2.618 8.213 8.924 1.00 0.00 C ATOM 130 C ASP A 9 3.256 6.855 9.165 1.00 0.00 C ATOM 131 O ASP A 9 4.132 6.729 10.019 1.00 0.00 O ATOM 132 CB ASP A 9 1.240 8.248 9.596 1.00 0.00 C ATOM 133 CG ASP A 9 0.775 9.662 9.891 1.00 0.00 C ATOM 134 OD1 ASP A 9 1.467 10.388 10.639 1.00 0.00 O ATOM 135 OD2 ASP A 9 -0.291 10.068 9.384 1.00 0.00 O ATOM 0 H ASP A 9 1.527 8.868 7.296 1.00 0.00 H new ATOM 0 HA ASP A 9 3.280 8.968 9.347 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.512 7.756 8.951 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.278 7.680 10.525 1.00 0.00 H new ATOM 140 N THR A 10 2.848 5.843 8.397 1.00 0.00 N ATOM 141 CA THR A 10 3.414 4.509 8.499 1.00 0.00 C ATOM 142 C THR A 10 3.766 4.003 7.100 1.00 0.00 C ATOM 143 O THR A 10 3.449 2.865 6.749 1.00 0.00 O ATOM 144 CB THR A 10 2.484 3.586 9.309 1.00 0.00 C ATOM 145 OG1 THR A 10 1.307 3.277 8.589 1.00 0.00 O ATOM 146 CG2 THR A 10 2.072 4.186 10.661 1.00 0.00 C ATOM 0 H THR A 10 2.118 5.931 7.691 1.00 0.00 H new ATOM 0 HA THR A 10 4.348 4.524 9.061 1.00 0.00 H new ATOM 0 HB THR A 10 3.066 2.682 9.490 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.546 2.878 7.727 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.417 3.489 11.184 1.00 0.00 H new ATOM 0 HG22 THR A 10 2.961 4.370 11.263 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.544 5.125 10.496 1.00 0.00 H new ATOM 154 N CYS A 11 4.350 4.873 6.271 1.00 0.00 N ATOM 155 CA CYS A 11 4.825 4.521 4.948 1.00 0.00 C ATOM 156 C CYS A 11 6.130 5.259 4.691 1.00 0.00 C ATOM 157 O CYS A 11 6.155 6.487 4.576 1.00 0.00 O ATOM 158 CB CYS A 11 3.778 4.863 3.889 1.00 0.00 C ATOM 159 SG CYS A 11 3.973 3.891 2.381 1.00 0.00 S ATOM 0 H CYS A 11 4.504 5.852 6.512 1.00 0.00 H new ATOM 0 HA CYS A 11 5.000 3.447 4.891 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.783 4.694 4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.846 5.923 3.645 1.00 0.00 H new ATOM 164 N ALA A 12 7.240 4.527 4.602 1.00 0.00 N ATOM 165 CA ALA A 12 8.559 5.098 4.340 1.00 0.00 C ATOM 166 C ALA A 12 8.694 5.631 2.906 1.00 0.00 C ATOM 167 O ALA A 12 9.771 6.090 2.524 1.00 0.00 O ATOM 168 CB ALA A 12 9.619 4.031 4.616 1.00 0.00 C ATOM 0 H ALA A 12 7.248 3.513 4.711 1.00 0.00 H new ATOM 0 HA ALA A 12 8.699 5.953 5.002 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.609 4.444 4.424 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.553 3.714 5.657 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.451 3.174 3.964 1.00 0.00 H new ATOM 174 N TYR A 13 7.644 5.533 2.090 1.00 0.00 N ATOM 175 CA TYR A 13 7.662 5.869 0.683 1.00 0.00 C ATOM 176 C TYR A 13 6.986 7.207 0.516 1.00 0.00 C ATOM 177 O TYR A 13 5.772 7.304 0.645 1.00 0.00 O ATOM 178 CB TYR A 13 6.974 4.770 -0.137 1.00 0.00 C ATOM 179 CG TYR A 13 7.503 3.376 0.196 1.00 0.00 C ATOM 180 CD1 TYR A 13 8.888 3.152 0.348 1.00 0.00 C ATOM 181 CD2 TYR A 13 6.604 2.348 0.542 1.00 0.00 C ATOM 182 CE1 TYR A 13 9.357 1.936 0.886 1.00 0.00 C ATOM 183 CE2 TYR A 13 7.062 1.115 1.030 1.00 0.00 C ATOM 184 CZ TYR A 13 8.442 0.918 1.247 1.00 0.00 C ATOM 185 OH TYR A 13 8.887 -0.234 1.819 1.00 0.00 O ATOM 0 H TYR A 13 6.732 5.206 2.410 1.00 0.00 H new ATOM 0 HA TYR A 13 8.685 5.938 0.314 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.900 4.802 0.047 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.121 4.967 -1.199 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.592 3.915 0.051 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.542 2.512 0.429 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.417 1.781 1.023 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.361 0.320 1.239 1.00 0.00 H new ATOM 0 HH TYR A 13 8.126 -0.823 2.004 1.00 0.00 H new ATOM 195 N GLY A 14 7.781 8.227 0.221 1.00 0.00 N ATOM 196 CA GLY A 14 7.304 9.567 -0.073 1.00 0.00 C ATOM 197 C GLY A 14 6.769 9.666 -1.499 1.00 0.00 C ATOM 198 O GLY A 14 7.081 10.626 -2.203 1.00 0.00 O ATOM 0 H GLY A 14 8.797 8.141 0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.518 9.838 0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.115 10.282 0.064 1.00 0.00 H new ATOM 202 N ASP A 15 6.015 8.662 -1.950 1.00 0.00 N ATOM 203 CA ASP A 15 5.257 8.726 -3.186 1.00 0.00 C ATOM 204 C ASP A 15 4.067 7.800 -3.078 1.00 0.00 C ATOM 205 O ASP A 15 4.224 6.682 -2.578 1.00 0.00 O ATOM 206 CB ASP A 15 6.077 8.252 -4.384 1.00 0.00 C ATOM 207 CG ASP A 15 5.681 8.929 -5.683 1.00 0.00 C ATOM 208 OD1 ASP A 15 4.540 8.700 -6.142 1.00 0.00 O ATOM 209 OD2 ASP A 15 6.545 9.593 -6.300 1.00 0.00 O ATOM 0 H ASP A 15 5.917 7.775 -1.457 1.00 0.00 H new ATOM 0 HA ASP A 15 4.965 9.765 -3.335 1.00 0.00 H new ATOM 0 HB2 ASP A 15 7.133 8.440 -4.191 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.960 7.174 -4.493 1.00 0.00 H new ATOM 214 N SER A 16 2.923 8.196 -3.621 1.00 0.00 N ATOM 215 CA SER A 16 1.744 7.346 -3.589 1.00 0.00 C ATOM 216 C SER A 16 1.899 6.201 -4.590 1.00 0.00 C ATOM 217 O SER A 16 1.354 5.120 -4.367 1.00 0.00 O ATOM 218 CB SER A 16 0.460 8.165 -3.792 1.00 0.00 C ATOM 219 OG SER A 16 0.246 8.526 -5.148 1.00 0.00 O ATOM 0 H SER A 16 2.788 9.094 -4.085 1.00 0.00 H new ATOM 0 HA SER A 16 1.650 6.896 -2.601 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.393 7.588 -3.435 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.511 9.068 -3.184 1.00 0.00 H new ATOM 0 HG SER A 16 -0.095 9.444 -5.192 1.00 0.00 H new ATOM 225 N ASN A 17 2.644 6.402 -5.686 1.00 0.00 N ATOM 226 CA ASN A 17 2.910 5.361 -6.668 1.00 0.00 C ATOM 227 C ASN A 17 3.884 4.368 -6.067 1.00 0.00 C ATOM 228 O ASN A 17 3.597 3.178 -6.051 1.00 0.00 O ATOM 229 CB ASN A 17 3.483 5.947 -7.965 1.00 0.00 C ATOM 230 CG ASN A 17 2.522 5.736 -9.120 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.710 6.599 -9.432 1.00 0.00 O ATOM 232 ND2 ASN A 17 2.598 4.598 -9.784 1.00 0.00 N ATOM 0 H ASN A 17 3.077 7.298 -5.910 1.00 0.00 H new ATOM 0 HA ASN A 17 1.973 4.865 -6.922 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.675 7.012 -7.835 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.440 5.476 -8.191 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.974 4.425 -10.572 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.281 3.892 -9.509 1.00 0.00 H new ATOM 239 N THR A 18 5.027 4.847 -5.566 1.00 0.00 N ATOM 240 CA THR A 18 6.021 3.986 -4.945 1.00 0.00 C ATOM 241 C THR A 18 5.381 3.213 -3.795 1.00 0.00 C ATOM 242 O THR A 18 5.589 2.004 -3.718 1.00 0.00 O ATOM 243 CB THR A 18 7.247 4.800 -4.503 1.00 0.00 C ATOM 244 OG1 THR A 18 7.764 5.474 -5.637 1.00 0.00 O ATOM 245 CG2 THR A 18 8.358 3.922 -3.918 1.00 0.00 C ATOM 0 H THR A 18 5.282 5.835 -5.582 1.00 0.00 H new ATOM 0 HA THR A 18 6.382 3.258 -5.672 1.00 0.00 H new ATOM 0 HB THR A 18 6.925 5.491 -3.724 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.547 6.001 -5.375 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.199 4.549 -3.622 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.979 3.388 -3.046 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.687 3.203 -4.669 1.00 0.00 H new ATOM 253 N ALA A 19 4.585 3.870 -2.944 1.00 0.00 N ATOM 254 CA ALA A 19 3.832 3.202 -1.892 1.00 0.00 C ATOM 255 C ALA A 19 2.938 2.106 -2.466 1.00 0.00 C ATOM 256 O ALA A 19 3.207 0.926 -2.240 1.00 0.00 O ATOM 257 CB ALA A 19 3.033 4.218 -1.073 1.00 0.00 C ATOM 0 H ALA A 19 4.449 4.881 -2.970 1.00 0.00 H new ATOM 0 HA ALA A 19 4.539 2.718 -1.218 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.477 3.699 -0.292 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.716 4.935 -0.617 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.336 4.744 -1.726 1.00 0.00 H new ATOM 263 N TRP A 20 1.908 2.485 -3.229 1.00 0.00 N ATOM 264 CA TRP A 20 0.915 1.578 -3.787 1.00 0.00 C ATOM 265 C TRP A 20 1.587 0.395 -4.484 1.00 0.00 C ATOM 266 O TRP A 20 1.336 -0.750 -4.124 1.00 0.00 O ATOM 267 CB TRP A 20 -0.001 2.366 -4.730 1.00 0.00 C ATOM 268 CG TRP A 20 -1.076 1.581 -5.408 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.923 0.903 -6.563 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.467 1.391 -5.015 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.113 0.295 -6.898 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.115 0.602 -6.005 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.251 1.811 -3.924 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.481 0.287 -5.933 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.625 1.522 -3.842 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.240 0.770 -4.855 1.00 0.00 C ATOM 0 H TRP A 20 1.742 3.460 -3.479 1.00 0.00 H new ATOM 0 HA TRP A 20 0.306 1.156 -2.987 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.469 3.170 -4.162 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.617 2.835 -5.496 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.010 0.845 -7.137 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.237 -0.310 -7.710 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.784 2.371 -3.127 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.943 -0.320 -6.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.205 1.877 -3.003 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.299 0.563 -4.805 1.00 0.00 H new ATOM 287 N THR A 21 2.471 0.647 -5.446 1.00 0.00 N ATOM 288 CA THR A 21 3.120 -0.390 -6.223 1.00 0.00 C ATOM 289 C THR A 21 4.040 -1.273 -5.358 1.00 0.00 C ATOM 290 O THR A 21 4.097 -2.478 -5.607 1.00 0.00 O ATOM 291 CB THR A 21 3.816 0.281 -7.417 1.00 0.00 C ATOM 292 OG1 THR A 21 2.878 1.037 -8.172 1.00 0.00 O ATOM 293 CG2 THR A 21 4.453 -0.728 -8.363 1.00 0.00 C ATOM 0 H THR A 21 2.756 1.591 -5.706 1.00 0.00 H new ATOM 0 HA THR A 21 2.386 -1.096 -6.613 1.00 0.00 H new ATOM 0 HB THR A 21 4.595 0.917 -6.996 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.786 1.930 -7.779 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.931 -0.201 -9.189 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.200 -1.311 -7.824 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.685 -1.395 -8.754 1.00 0.00 H new ATOM 301 N THR A 22 4.704 -0.754 -4.314 1.00 0.00 N ATOM 302 CA THR A 22 5.421 -1.603 -3.352 1.00 0.00 C ATOM 303 C THR A 22 4.438 -2.582 -2.698 1.00 0.00 C ATOM 304 O THR A 22 4.748 -3.766 -2.578 1.00 0.00 O ATOM 305 CB THR A 22 6.200 -0.751 -2.332 1.00 0.00 C ATOM 306 OG1 THR A 22 7.153 0.033 -3.032 1.00 0.00 O ATOM 307 CG2 THR A 22 6.975 -1.581 -1.307 1.00 0.00 C ATOM 0 H THR A 22 4.759 0.245 -4.115 1.00 0.00 H new ATOM 0 HA THR A 22 6.171 -2.196 -3.875 1.00 0.00 H new ATOM 0 HB THR A 22 5.461 -0.154 -1.798 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.786 0.927 -3.193 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.499 -0.915 -0.621 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.281 -2.207 -0.746 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.698 -2.213 -1.823 1.00 0.00 H new ATOM 315 N CYS A 23 3.236 -2.123 -2.344 1.00 0.00 N ATOM 316 CA CYS A 23 2.209 -2.978 -1.777 1.00 0.00 C ATOM 317 C CYS A 23 1.558 -3.919 -2.801 1.00 0.00 C ATOM 318 O CYS A 23 1.034 -4.955 -2.401 1.00 0.00 O ATOM 319 CB CYS A 23 1.099 -2.132 -1.158 1.00 0.00 C ATOM 320 SG CYS A 23 1.453 -0.665 -0.141 1.00 0.00 S ATOM 0 H CYS A 23 2.954 -1.148 -2.445 1.00 0.00 H new ATOM 0 HA CYS A 23 2.718 -3.586 -1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.464 -1.799 -1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.499 -2.803 -0.543 1.00 0.00 H new ATOM 325 N THR A 24 1.551 -3.611 -4.101 1.00 0.00 N ATOM 326 CA THR A 24 0.880 -4.447 -5.095 1.00 0.00 C ATOM 327 C THR A 24 1.866 -5.322 -5.882 1.00 0.00 C ATOM 328 O THR A 24 1.471 -5.881 -6.910 1.00 0.00 O ATOM 329 CB THR A 24 -0.119 -3.640 -5.958 1.00 0.00 C ATOM 330 OG1 THR A 24 0.496 -2.688 -6.798 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.180 -2.917 -5.118 1.00 0.00 C ATOM 0 H THR A 24 2.005 -2.784 -4.489 1.00 0.00 H new ATOM 0 HA THR A 24 0.256 -5.164 -4.561 1.00 0.00 H new ATOM 0 HB THR A 24 -0.594 -4.400 -6.578 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.190 -2.216 -7.315 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.853 -2.368 -5.776 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.750 -3.648 -4.544 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.692 -2.221 -4.436 1.00 0.00 H new ATOM 339 N THR A 25 3.123 -5.482 -5.445 1.00 0.00 N ATOM 340 CA THR A 25 4.098 -6.348 -6.113 1.00 0.00 C ATOM 341 C THR A 25 4.971 -7.080 -5.073 1.00 0.00 C ATOM 342 O THR A 25 5.066 -6.623 -3.934 1.00 0.00 O ATOM 343 CB THR A 25 4.974 -5.492 -7.066 1.00 0.00 C ATOM 344 OG1 THR A 25 5.669 -4.477 -6.367 1.00 0.00 O ATOM 345 CG2 THR A 25 4.196 -4.787 -8.182 1.00 0.00 C ATOM 0 H THR A 25 3.490 -5.013 -4.617 1.00 0.00 H new ATOM 0 HA THR A 25 3.572 -7.104 -6.697 1.00 0.00 H new ATOM 0 HB THR A 25 5.652 -6.222 -7.509 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.028 -3.824 -6.016 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.886 -4.212 -8.800 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.690 -5.530 -8.799 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.457 -4.116 -7.743 1.00 0.00 H new ATOM 353 N PRO A 26 5.614 -8.213 -5.418 1.00 0.00 N ATOM 354 CA PRO A 26 6.389 -8.999 -4.466 1.00 0.00 C ATOM 355 C PRO A 26 7.607 -8.232 -3.964 1.00 0.00 C ATOM 356 O PRO A 26 8.336 -7.608 -4.744 1.00 0.00 O ATOM 357 CB PRO A 26 6.797 -10.290 -5.183 1.00 0.00 C ATOM 358 CG PRO A 26 6.646 -9.952 -6.662 1.00 0.00 C ATOM 359 CD PRO A 26 5.551 -8.894 -6.696 1.00 0.00 C ATOM 0 HA PRO A 26 5.793 -9.222 -3.581 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.821 -10.575 -4.941 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.158 -11.125 -4.897 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.578 -9.573 -7.081 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.369 -10.831 -7.245 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.708 -8.196 -7.518 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.573 -9.350 -6.847 1.00 0.00 H new ATOM 367 N GLY A 27 7.839 -8.348 -2.660 1.00 0.00 N ATOM 368 CA GLY A 27 8.865 -7.668 -1.902 1.00 0.00 C ATOM 369 C GLY A 27 8.590 -7.867 -0.416 1.00 0.00 C ATOM 370 O GLY A 27 7.770 -8.717 -0.027 1.00 0.00 O ATOM 0 H GLY A 27 7.274 -8.962 -2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.848 -8.061 -2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.873 -6.606 -2.146 1.00 0.00 H new ATOM 374 N GLN A 28 9.306 -7.122 0.425 1.00 0.00 N ATOM 375 CA GLN A 28 9.259 -7.284 1.874 1.00 0.00 C ATOM 376 C GLN A 28 7.875 -6.984 2.450 1.00 0.00 C ATOM 377 O GLN A 28 7.515 -7.580 3.467 1.00 0.00 O ATOM 378 CB GLN A 28 10.350 -6.462 2.591 1.00 0.00 C ATOM 379 CG GLN A 28 10.485 -4.994 2.154 1.00 0.00 C ATOM 380 CD GLN A 28 11.508 -4.726 1.045 1.00 0.00 C ATOM 381 OE1 GLN A 28 11.944 -5.700 0.256 1.00 0.00 O flip ATOM 382 NE2 GLN A 28 11.959 -3.595 0.890 1.00 0.00 N flip ATOM 0 H GLN A 28 9.939 -6.384 0.116 1.00 0.00 H new ATOM 0 HA GLN A 28 9.467 -8.337 2.064 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.149 -6.484 3.662 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.309 -6.956 2.437 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.510 -4.643 1.817 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.755 -4.397 3.025 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.638 -2.832 1.486 1.00 0.00 H new ATOM 0 HE22 GLN A 28 12.655 -3.418 0.166 1.00 0.00 H new ATOM 391 N THR A 29 7.065 -6.152 1.801 1.00 0.00 N ATOM 392 CA THR A 29 5.756 -5.731 2.268 1.00 0.00 C ATOM 393 C THR A 29 4.910 -5.537 1.000 1.00 0.00 C ATOM 394 O THR A 29 4.803 -4.432 0.475 1.00 0.00 O ATOM 395 CB THR A 29 5.909 -4.474 3.161 1.00 0.00 C ATOM 396 OG1 THR A 29 6.824 -3.526 2.641 1.00 0.00 O ATOM 397 CG2 THR A 29 6.409 -4.804 4.568 1.00 0.00 C ATOM 0 H THR A 29 7.316 -5.740 0.902 1.00 0.00 H new ATOM 0 HA THR A 29 5.252 -6.456 2.907 1.00 0.00 H new ATOM 0 HB THR A 29 4.901 -4.061 3.188 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.877 -2.756 3.245 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.497 -3.885 5.148 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.703 -5.475 5.057 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.384 -5.287 4.504 1.00 0.00 H new ATOM 405 N CYS A 30 4.366 -6.637 0.459 1.00 0.00 N ATOM 406 CA CYS A 30 3.414 -6.604 -0.652 1.00 0.00 C ATOM 407 C CYS A 30 2.034 -6.283 -0.072 1.00 0.00 C ATOM 408 O CYS A 30 1.887 -5.286 0.613 1.00 0.00 O ATOM 409 CB CYS A 30 3.482 -7.889 -1.500 1.00 0.00 C ATOM 410 SG CYS A 30 2.397 -7.858 -2.960 1.00 0.00 S ATOM 0 H CYS A 30 4.578 -7.580 0.785 1.00 0.00 H new ATOM 0 HA CYS A 30 3.665 -5.819 -1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.510 -8.045 -1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.212 -8.741 -0.876 1.00 0.00 H new ATOM 0 HG CYS A 30 2.666 -8.876 -3.722 1.00 0.00 H new ATOM 415 N TYR A 31 1.024 -7.109 -0.314 1.00 0.00 N ATOM 416 CA TYR A 31 -0.361 -7.014 0.135 1.00 0.00 C ATOM 417 C TYR A 31 -0.516 -6.406 1.532 1.00 0.00 C ATOM 418 O TYR A 31 -1.395 -5.589 1.779 1.00 0.00 O ATOM 419 CB TYR A 31 -0.904 -8.447 0.072 1.00 0.00 C ATOM 420 CG TYR A 31 -2.336 -8.598 0.512 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.637 -8.704 1.881 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.366 -8.634 -0.442 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.969 -8.843 2.299 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.699 -8.741 -0.023 1.00 0.00 C ATOM 425 CZ TYR A 31 -5.010 -8.855 1.348 1.00 0.00 C ATOM 426 OH TYR A 31 -6.312 -8.927 1.732 1.00 0.00 O ATOM 0 H TYR A 31 1.167 -7.943 -0.884 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.921 -6.331 -0.504 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.813 -8.811 -0.951 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.278 -9.086 0.695 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.842 -8.678 2.612 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.132 -8.579 -1.495 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.197 -8.941 3.350 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.493 -8.736 -0.755 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.888 -8.923 0.939 1.00 0.00 H new ATOM 436 N THR A 32 0.352 -6.771 2.460 1.00 0.00 N ATOM 437 CA THR A 32 0.348 -6.273 3.823 1.00 0.00 C ATOM 438 C THR A 32 0.614 -4.759 3.915 1.00 0.00 C ATOM 439 O THR A 32 0.000 -4.078 4.731 1.00 0.00 O ATOM 440 CB THR A 32 1.382 -7.081 4.618 1.00 0.00 C ATOM 441 OG1 THR A 32 1.582 -8.365 4.055 1.00 0.00 O ATOM 442 CG2 THR A 32 0.893 -7.266 6.046 1.00 0.00 C ATOM 0 H THR A 32 1.100 -7.441 2.280 1.00 0.00 H new ATOM 0 HA THR A 32 -0.648 -6.406 4.247 1.00 0.00 H new ATOM 0 HB THR A 32 2.322 -6.529 4.592 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.247 -8.854 4.583 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.628 -7.840 6.611 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.757 -6.291 6.513 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.057 -7.800 6.039 1.00 0.00 H new ATOM 450 N CYS A 33 1.478 -4.205 3.058 1.00 0.00 N ATOM 451 CA CYS A 33 1.743 -2.775 2.922 1.00 0.00 C ATOM 452 C CYS A 33 0.475 -2.014 2.587 1.00 0.00 C ATOM 453 O CYS A 33 0.319 -0.906 3.083 1.00 0.00 O ATOM 454 CB CYS A 33 2.867 -2.551 1.896 1.00 0.00 C ATOM 455 SG CYS A 33 3.118 -1.002 0.988 1.00 0.00 S ATOM 0 H CYS A 33 2.034 -4.768 2.414 1.00 0.00 H new ATOM 0 HA CYS A 33 2.088 -2.377 3.876 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.802 -2.751 2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.751 -3.330 1.142 1.00 0.00 H new ATOM 460 N CYS A 34 -0.484 -2.597 1.864 1.00 0.00 N ATOM 461 CA CYS A 34 -1.796 -1.982 1.672 1.00 0.00 C ATOM 462 C CYS A 34 -2.348 -1.493 3.027 1.00 0.00 C ATOM 463 O CYS A 34 -2.826 -0.374 3.159 1.00 0.00 O ATOM 464 CB CYS A 34 -2.742 -2.971 1.027 1.00 0.00 C ATOM 465 SG CYS A 34 -2.261 -3.534 -0.630 1.00 0.00 S ATOM 0 H CYS A 34 -0.374 -3.499 1.400 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.699 -1.122 1.010 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.831 -3.841 1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.731 -2.517 0.966 1.00 0.00 H new ATOM 470 N SER A 35 -2.173 -2.320 4.055 1.00 0.00 N ATOM 471 CA SER A 35 -2.715 -2.180 5.399 1.00 0.00 C ATOM 472 C SER A 35 -1.801 -1.388 6.343 1.00 0.00 C ATOM 473 O SER A 35 -2.207 -1.073 7.461 1.00 0.00 O ATOM 474 CB SER A 35 -2.976 -3.609 5.900 1.00 0.00 C ATOM 475 OG SER A 35 -3.709 -3.683 7.099 1.00 0.00 O ATOM 0 H SER A 35 -1.608 -3.164 3.961 1.00 0.00 H new ATOM 0 HA SER A 35 -3.633 -1.593 5.378 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.512 -4.159 5.127 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.019 -4.111 6.043 1.00 0.00 H new ATOM 0 HG SER A 35 -4.663 -3.773 6.894 1.00 0.00 H new ATOM 481 N SER A 36 -0.579 -1.052 5.935 1.00 0.00 N ATOM 482 CA SER A 36 0.306 -0.181 6.686 1.00 0.00 C ATOM 483 C SER A 36 1.108 0.594 5.656 1.00 0.00 C ATOM 484 O SER A 36 2.294 0.326 5.450 1.00 0.00 O ATOM 485 CB SER A 36 1.166 -0.992 7.661 1.00 0.00 C ATOM 486 OG SER A 36 2.011 -0.152 8.420 1.00 0.00 O ATOM 0 H SER A 36 -0.175 -1.385 5.060 1.00 0.00 H new ATOM 0 HA SER A 36 -0.237 0.520 7.320 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.522 -1.563 8.329 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.768 -1.712 7.106 1.00 0.00 H new ATOM 0 HG SER A 36 2.547 -0.696 9.034 1.00 0.00 H new ATOM 492 N CYS A 37 0.404 1.508 4.994 1.00 0.00 N ATOM 493 CA CYS A 37 0.923 2.592 4.177 1.00 0.00 C ATOM 494 C CYS A 37 -0.227 3.556 3.854 1.00 0.00 C ATOM 495 O CYS A 37 0.018 4.757 3.773 1.00 0.00 O ATOM 496 CB CYS A 37 1.593 2.071 2.890 1.00 0.00 C ATOM 497 SG CYS A 37 3.408 2.012 2.924 1.00 0.00 S ATOM 0 H CYS A 37 -0.616 1.507 5.019 1.00 0.00 H new ATOM 0 HA CYS A 37 1.698 3.118 4.734 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.218 1.068 2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.283 2.703 2.058 1.00 0.00 H new ATOM 502 N PHE A 38 -1.464 3.072 3.681 1.00 0.00 N ATOM 503 CA PHE A 38 -2.638 3.867 3.306 1.00 0.00 C ATOM 504 C PHE A 38 -3.704 3.797 4.407 1.00 0.00 C ATOM 505 O PHE A 38 -3.622 2.931 5.284 1.00 0.00 O ATOM 506 CB PHE A 38 -3.189 3.349 1.964 1.00 0.00 C ATOM 507 CG PHE A 38 -2.506 3.827 0.685 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.157 4.232 0.628 1.00 0.00 C ATOM 509 CD2 PHE A 38 -3.257 3.882 -0.498 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.585 4.714 -0.557 1.00 0.00 C ATOM 511 CE2 PHE A 38 -2.694 4.390 -1.674 1.00 0.00 C ATOM 512 CZ PHE A 38 -1.357 4.807 -1.719 1.00 0.00 C ATOM 0 H PHE A 38 -1.681 2.083 3.803 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.353 4.913 3.190 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.145 2.260 1.981 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.242 3.624 1.905 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.550 4.169 1.519 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.278 3.530 -0.501 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.452 5.014 -0.573 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.302 4.462 -2.564 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.931 5.193 -2.633 1.00 0.00 H new ATOM 522 N ASP A 39 -4.716 4.675 4.354 1.00 0.00 N ATOM 523 CA ASP A 39 -5.930 4.556 5.177 1.00 0.00 C ATOM 524 C ASP A 39 -6.625 3.249 4.863 1.00 0.00 C ATOM 525 O ASP A 39 -6.439 2.690 3.790 1.00 0.00 O ATOM 526 CB ASP A 39 -7.000 5.613 4.860 1.00 0.00 C ATOM 527 CG ASP A 39 -6.718 7.028 5.323 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.651 7.238 6.555 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.779 7.947 4.479 1.00 0.00 O ATOM 0 H ASP A 39 -4.717 5.489 3.739 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.581 4.657 6.205 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.150 5.632 3.781 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.940 5.290 5.307 1.00 0.00 H new ATOM 534 N VAL A 40 -7.572 2.882 5.718 1.00 0.00 N ATOM 535 CA VAL A 40 -8.532 1.810 5.550 1.00 0.00 C ATOM 536 C VAL A 40 -9.119 1.723 4.124 1.00 0.00 C ATOM 537 O VAL A 40 -9.220 0.634 3.552 1.00 0.00 O ATOM 538 CB VAL A 40 -9.601 1.971 6.652 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.270 3.359 6.679 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.674 0.893 6.520 1.00 0.00 C ATOM 0 H VAL A 40 -7.694 3.363 6.609 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.032 0.848 5.664 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.066 1.862 7.595 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.008 3.392 7.480 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.513 4.124 6.851 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -10.762 3.544 5.724 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.419 1.023 7.305 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.156 0.976 5.546 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.215 -0.091 6.615 1.00 0.00 H new ATOM 550 N VAL A 41 -9.504 2.856 3.523 1.00 0.00 N ATOM 551 CA VAL A 41 -10.098 2.878 2.191 1.00 0.00 C ATOM 552 C VAL A 41 -9.083 2.351 1.177 1.00 0.00 C ATOM 553 O VAL A 41 -9.413 1.528 0.315 1.00 0.00 O ATOM 554 CB VAL A 41 -10.535 4.306 1.816 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.423 4.245 0.568 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.290 5.030 2.934 1.00 0.00 C ATOM 0 H VAL A 41 -9.411 3.778 3.949 1.00 0.00 H new ATOM 0 HA VAL A 41 -10.982 2.241 2.184 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.625 4.877 1.632 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.737 5.253 0.295 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.862 3.804 -0.256 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.302 3.635 0.776 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.566 6.030 2.598 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.191 4.470 3.187 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.651 5.106 3.814 1.00 0.00 H new ATOM 566 N GLY A 42 -7.852 2.848 1.292 1.00 0.00 N ATOM 567 CA GLY A 42 -6.755 2.558 0.406 1.00 0.00 C ATOM 568 C GLY A 42 -6.200 1.173 0.663 1.00 0.00 C ATOM 569 O GLY A 42 -5.900 0.490 -0.300 1.00 0.00 O ATOM 0 H GLY A 42 -7.594 3.490 2.041 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.089 2.633 -0.629 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.968 3.300 0.541 1.00 0.00 H new ATOM 573 N GLU A 43 -6.122 0.738 1.918 1.00 0.00 N ATOM 574 CA GLU A 43 -5.868 -0.617 2.378 1.00 0.00 C ATOM 575 C GLU A 43 -6.753 -1.579 1.618 1.00 0.00 C ATOM 576 O GLU A 43 -6.214 -2.406 0.891 1.00 0.00 O ATOM 577 CB GLU A 43 -6.049 -0.665 3.906 1.00 0.00 C ATOM 578 CG GLU A 43 -6.153 -2.064 4.540 1.00 0.00 C ATOM 579 CD GLU A 43 -6.222 -2.015 6.080 1.00 0.00 C ATOM 580 OE1 GLU A 43 -6.239 -0.927 6.695 1.00 0.00 O ATOM 581 OE2 GLU A 43 -6.210 -3.094 6.729 1.00 0.00 O ATOM 0 H GLU A 43 -6.246 1.380 2.701 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.843 -0.927 2.175 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.210 -0.143 4.366 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.950 -0.107 4.161 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.040 -2.567 4.156 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.292 -2.661 4.238 1.00 0.00 H new ATOM 588 N GLN A 44 -8.076 -1.458 1.708 1.00 0.00 N ATOM 589 CA GLN A 44 -8.976 -2.374 1.056 1.00 0.00 C ATOM 590 C GLN A 44 -8.752 -2.294 -0.453 1.00 0.00 C ATOM 591 O GLN A 44 -8.545 -3.318 -1.104 1.00 0.00 O ATOM 592 CB GLN A 44 -10.397 -1.994 1.477 1.00 0.00 C ATOM 593 CG GLN A 44 -11.407 -2.987 0.914 1.00 0.00 C ATOM 594 CD GLN A 44 -12.836 -2.557 1.214 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.164 -2.174 2.335 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.707 -2.537 0.222 1.00 0.00 N ATOM 0 H GLN A 44 -8.542 -0.720 2.236 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.802 -3.411 1.344 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.467 -1.973 2.565 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.630 -0.990 1.124 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -11.271 -3.075 -0.164 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -11.225 -3.974 1.340 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -13.430 -2.856 -0.706 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.657 -2.203 0.384 1.00 0.00 H new ATOM 605 N ALA A 45 -8.756 -1.078 -1.014 1.00 0.00 N ATOM 606 CA ALA A 45 -8.682 -0.889 -2.452 1.00 0.00 C ATOM 607 C ALA A 45 -7.338 -1.333 -3.047 1.00 0.00 C ATOM 608 O ALA A 45 -7.271 -1.640 -4.240 1.00 0.00 O ATOM 609 CB ALA A 45 -8.946 0.582 -2.798 1.00 0.00 C ATOM 0 H ALA A 45 -8.810 -0.210 -0.481 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.449 -1.524 -2.896 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.889 0.718 -3.878 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.939 0.865 -2.448 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -8.198 1.210 -2.314 1.00 0.00 H new ATOM 615 N CYS A 46 -6.276 -1.348 -2.246 1.00 0.00 N ATOM 616 CA CYS A 46 -4.956 -1.844 -2.581 1.00 0.00 C ATOM 617 C CYS A 46 -4.964 -3.352 -2.437 1.00 0.00 C ATOM 618 O CYS A 46 -4.580 -4.015 -3.385 1.00 0.00 O ATOM 619 CB CYS A 46 -3.914 -1.190 -1.671 1.00 0.00 C ATOM 620 SG CYS A 46 -2.220 -1.819 -1.738 1.00 0.00 S ATOM 0 H CYS A 46 -6.323 -0.992 -1.291 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.694 -1.592 -3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.885 -0.126 -1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.264 -1.280 -0.643 1.00 0.00 H new ATOM 625 N GLN A 47 -5.417 -3.913 -1.313 1.00 0.00 N ATOM 626 CA GLN A 47 -5.471 -5.356 -1.092 1.00 0.00 C ATOM 627 C GLN A 47 -6.240 -6.058 -2.212 1.00 0.00 C ATOM 628 O GLN A 47 -5.772 -7.064 -2.733 1.00 0.00 O ATOM 629 CB GLN A 47 -6.065 -5.674 0.291 1.00 0.00 C ATOM 630 CG GLN A 47 -5.041 -5.397 1.406 1.00 0.00 C ATOM 631 CD GLN A 47 -5.428 -5.892 2.791 1.00 0.00 C ATOM 632 OE1 GLN A 47 -6.604 -6.025 3.110 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.456 -6.152 3.657 1.00 0.00 N ATOM 0 H GLN A 47 -5.761 -3.369 -0.522 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.452 -5.741 -1.110 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.959 -5.072 0.455 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.374 -6.719 0.327 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.093 -5.857 1.127 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.870 -4.322 1.459 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.481 -6.037 3.379 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.684 -6.466 4.600 1.00 0.00 H new ATOM 642 N MET A 48 -7.375 -5.503 -2.637 1.00 0.00 N ATOM 643 CA MET A 48 -8.147 -6.051 -3.751 1.00 0.00 C ATOM 644 C MET A 48 -7.396 -5.939 -5.089 1.00 0.00 C ATOM 645 O MET A 48 -7.629 -6.754 -5.981 1.00 0.00 O ATOM 646 CB MET A 48 -9.553 -5.422 -3.803 1.00 0.00 C ATOM 647 CG MET A 48 -9.588 -3.903 -3.940 1.00 0.00 C ATOM 648 SD MET A 48 -10.430 -3.181 -5.371 1.00 0.00 S ATOM 649 CE MET A 48 -9.354 -3.752 -6.707 1.00 0.00 C ATOM 0 H MET A 48 -7.783 -4.666 -2.221 1.00 0.00 H new ATOM 0 HA MET A 48 -8.277 -7.119 -3.575 1.00 0.00 H new ATOM 0 HB2 MET A 48 -10.096 -5.858 -4.642 1.00 0.00 H new ATOM 0 HB3 MET A 48 -10.090 -5.700 -2.896 1.00 0.00 H new ATOM 0 HG2 MET A 48 -10.057 -3.500 -3.042 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.558 -3.548 -3.948 1.00 0.00 H new ATOM 0 HE1 MET A 48 -9.673 -3.304 -7.648 1.00 0.00 H new ATOM 0 HE2 MET A 48 -8.325 -3.459 -6.496 1.00 0.00 H new ATOM 0 HE3 MET A 48 -9.414 -4.838 -6.783 1.00 0.00 H new ATOM 659 N SER A 49 -6.498 -4.964 -5.252 1.00 0.00 N ATOM 660 CA SER A 49 -5.611 -4.856 -6.410 1.00 0.00 C ATOM 661 C SER A 49 -4.362 -5.743 -6.294 1.00 0.00 C ATOM 662 O SER A 49 -3.809 -6.140 -7.322 1.00 0.00 O ATOM 663 CB SER A 49 -5.146 -3.404 -6.581 1.00 0.00 C ATOM 664 OG SER A 49 -6.105 -2.619 -7.260 1.00 0.00 O ATOM 0 H SER A 49 -6.366 -4.216 -4.571 1.00 0.00 H new ATOM 0 HA SER A 49 -6.191 -5.192 -7.270 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.948 -2.969 -5.601 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.206 -3.387 -7.133 1.00 0.00 H new ATOM 0 HG SER A 49 -5.651 -1.909 -7.761 1.00 0.00 H new ATOM 670 N ALA A 50 -3.876 -5.981 -5.078 1.00 0.00 N ATOM 671 CA ALA A 50 -2.577 -6.533 -4.749 1.00 0.00 C ATOM 672 C ALA A 50 -2.562 -8.007 -5.138 1.00 0.00 C ATOM 673 O ALA A 50 -3.295 -8.809 -4.566 1.00 0.00 O ATOM 674 CB ALA A 50 -2.301 -6.298 -3.249 1.00 0.00 C ATOM 0 H ALA A 50 -4.423 -5.776 -4.242 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.777 -6.042 -5.303 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.326 -6.710 -2.990 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.311 -5.228 -3.041 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.072 -6.790 -2.656 1.00 0.00 H new ATOM 680 N GLN A 51 -1.732 -8.363 -6.118 1.00 0.00 N ATOM 681 CA GLN A 51 -1.613 -9.715 -6.616 1.00 0.00 C ATOM 682 C GLN A 51 -0.203 -10.139 -6.261 1.00 0.00 C ATOM 683 O GLN A 51 0.767 -9.725 -6.907 1.00 0.00 O ATOM 684 CB GLN A 51 -1.888 -9.820 -8.121 1.00 0.00 C ATOM 685 CG GLN A 51 -3.331 -9.502 -8.518 1.00 0.00 C ATOM 686 CD GLN A 51 -3.511 -9.767 -10.008 1.00 0.00 C ATOM 687 OE1 GLN A 51 -4.077 -10.775 -10.427 1.00 0.00 O ATOM 688 NE2 GLN A 51 -2.970 -8.910 -10.856 1.00 0.00 N ATOM 0 H GLN A 51 -1.116 -7.701 -6.590 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.360 -10.370 -6.167 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.219 -9.141 -8.650 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.645 -10.829 -8.454 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -4.023 -10.116 -7.941 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.562 -8.461 -8.291 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.501 -8.074 -10.507 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.022 -9.084 -11.860 1.00 0.00 H new ATOM 697 N CYS A 52 -0.116 -10.895 -5.177 1.00 0.00 N ATOM 698 CA CYS A 52 0.978 -11.783 -4.865 1.00 0.00 C ATOM 699 C CYS A 52 0.351 -13.149 -4.605 1.00 0.00 C ATOM 700 O CYS A 52 0.891 -14.160 -5.094 1.00 0.00 O ATOM 701 CB CYS A 52 1.793 -11.247 -3.690 1.00 0.00 C ATOM 702 SG CYS A 52 3.423 -10.720 -4.255 1.00 0.00 S ATOM 0 H CYS A 52 -0.843 -10.902 -4.462 1.00 0.00 H new ATOM 0 HA CYS A 52 1.695 -11.863 -5.682 1.00 0.00 H new ATOM 0 HB2 CYS A 52 1.271 -10.409 -3.228 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.896 -12.018 -2.927 1.00 0.00 H new ATOM 0 HG CYS A 52 4.285 -10.871 -3.294 1.00 0.00 H new TER 707 CYS A 52